Feb2021 GPU Package Update - GPU Package Files

lib/gpu/lal_neighbor_shared.h

@@ -47,6 +47,44 @@ class NeighborShared {
   /// Texture for cached position/type access with CUDA
   UCL_Texture neigh_tex;
 
+  /// Use a heuristic to approximate best bin size assuming uniform density
+  /** This is only called by core LAMMPS for atom sort sizes **/
+  inline double update_cell_size(const double subx, const double suby,
+                                 const double subz, const int nlocal,
+                                 const double cut) {
+    if (_auto_cell_size==false || subz==0.0) return cut;
+    else {
+      _cell_size=best_cell_size(subx, suby, subz, nlocal, cut);
+      _cached_cell_size=true;
+      _cut_sort=cut;
+      return _cell_size;
+    }
+  }
+
+  /// Use a heuristic to approximate best bin size assuming uniform density
+  double best_cell_size(const double subx, const double suby,
+                        const double subz, const int nlocal,
+                        const double cut);
+
+  /// Current cutoff used for cell size determination
+  inline double neighbor_cutoff() { return _neighbor_cutoff; }
+
+  /// Current neighbor cell size
+  inline double cell_size() { return _cell_size; }
+
+  /// Return setting for auto cell size
+  inline bool auto_cell_size() { return _auto_cell_size; }
+
+  inline void setup_auto_cell_size(const bool autosize, const double cut,
+                                   const int simd_size) {
+    _auto_cell_size = autosize;
+    _cached_cell_size = false;
+    _neighbor_cutoff = cut;
+    _cell_size = cut;
+    _simd_size = simd_size;
+    if (_simd_size < 2) _auto_cell_size = false;
+  }
+
   /// Compile kernels for neighbor lists
   void compile_kernels(UCL_Device &dev, const int gpu_nbor,
                        const std::string flags);
@@ -59,6 +97,8 @@ class NeighborShared {
  private:
   bool _compiled;
   int _gpu_nbor;
+  bool _auto_cell_size, _cached_cell_size;
+  double _neighbor_cutoff, _cell_size, _simd_size, _cut_sort;
 };
 
 }